PolyRun - Polymer Microstructure Exploration HPC Gateway

This paper describes design and development of a gateway enabling polymer scientists with limited HPC background to model the equilibrium microstructures of polymer melts. These microstructures are critical to the physical properties of polymers and are of great interest in tailoring polymer microstructures to meet application challenges. The gateway utilizes a Qt application running in a HubZero framework to allow users to configure, submit, track, and visualize polymer structure simulations. In particular the gateway provides an interface to perform multidimensional parameter sweeps of different configurations to construct phase diagrams which are of high interest to the polymer community. The gateway enables both seasoned and non-hpc users to easily perform complex computations and utilize simulations as an aid in designing experiments towards materials by design.